Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Cited By ~ 19

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

10.1016/j.molstruc.2015.10.091 ◽

2016 ◽

Vol 1106 ◽

pp. 82-88 ◽

Cited By ~ 6

Author(s):

Rumyana Yankova ◽

Svetlana Genieva ◽

Nenko Halachev ◽

Ginka Dimitrova

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.05.016 ◽

2014 ◽

Vol 132 ◽

pp. 491-501 ◽

Cited By ~ 26

Author(s):

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

T.S. Yamuna ◽

M.S. Siddegowda ◽

H.S. Yathirajan ◽

...

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO–LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.014 ◽

2014 ◽

Vol 121 ◽

pp. 575-585 ◽

Cited By ~ 15

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari ◽

V.K. Rastogi

Keyword(s):

Molecular Structure ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Paramagnetic Susceptibility ◽

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO–LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

10.1016/j.molstruc.2014.12.047 ◽

2015 ◽

Vol 1085 ◽

pp. 137-146 ◽

Cited By ~ 4

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Hyperpolarizability ◽

Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.042 ◽

2014 ◽

Vol 133 ◽

pp. 639-650 ◽

Cited By ~ 11

Author(s):

Ebtehal S. Al-Abdullah ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl) Ethanol

Journal of Theoretical and Computational Science ◽

10.4172/2376-130x.1000127 ◽

2015 ◽

Vol 02 (03) ◽

Author(s):

Mekala R Mathammal R

Keyword(s):

Molecular Structure ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Homo And Lumo

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Cited By ~ 32

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

Uv Visible ◽